Hi,
I am calculating the DOS of states of free Pt atom and using the following
input file for SCF calculation, but it is giving me negative DOS, Can you
please help me how can I get rid from this and get the proper DOS.
Thank you
&control
title = 'Pt',
calculation = 'scf',
restart_mode = 'from_scratch',
nstep = 100,
tprnfor = .TRUE.,
outdir = './tmp',
prefix = 'Pt',
forc_conv_thr = 1.0D-4,
disk_io = 'high',
pseudo_dir = './pseudo'
/
&system
ibrav= 0,
celldm(1)= 15 ,
nat=1, ntyp= 1,
ecutwfc = 35,
ecutrho = 400,
starting_magnetization(1)=0.5,
nspin=2,
nbnd=28,
occupations='smearing', smearing='mv', degauss=0.008
/
&electrons
! conv_thr = 5.0d-8,
mixing_beta = 0.5,
diagonalization = 'david',
startingpot = 'atomic',
startingwfc = 'atomic'
/
&ions
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
Pt 195.084 Pt.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS (alat)
Pt 0.0 0.0 0.0
K_POINTS automatic
1 1 1 0 0 0
CELL_PARAMETERS {cubic}
CELL_PARAMETERS {cubic}
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
